pyrrolizin-4-ium chloride

C7H6ClN — CID 142725200

IUPACpyrrolizin-4-ium chloride
SMILESC1=CC2=CC=C[N+]2=C1.[Cl-]
InChIInChI=1S/C7H6N.ClH/c1-3-7-4-2-6-8(7)5-1;/h1-6H;1H/q+1;/p-1
InChIKeyBBLRAIIZSYPNGL-UHFFFAOYSA-M
MW139.58 g/mol
LogP-1.95
Rot. Bonds

About pyrrolizin-4-ium chloride

pyrrolizin-4-ium chloride (PubChem CID 142725200) has the molecular formula C7H6ClN and a molecular weight of 139.58 g/mol. Its IUPAC name is pyrrolizin-4-ium chloride.

Molecular Properties

Compound Namepyrrolizin-4-ium chloride
PubChem CID142725200
Molecular FormulaC7H6ClN
Molecular Weight139.58 g/mol
Exact Mass139.02
IUPAC Namepyrrolizin-4-ium chloride
SMILESC1=CC2=CC=C[N+]2=C1.[Cl-]
InChIInChI=1S/C7H6N.ClH/c1-3-7-4-2-6-8(7)5-1;/h1-6H;1H/q+1;/p-1
InChIKeyBBLRAIIZSYPNGL-UHFFFAOYSA-M
XLogP-1.95
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.58
LogP ≤ 5-1.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Azafulvene
CID 66958297
(1E)-N,N-dimethyl-1-pyrrol-2-ylidenemethanamine
CID 13864872
Pyrrolizin-4-ium
CID 21192104
6-Dimethylamino-1-azafulvene
CID 54170759
Pyrrolo[1,2-c]imidazol-4-ium
CID 68711967
Pyrrolizin-4-ium perchlorate
CID 88691155
Pyrrolizin-4-ium bromide
CID 142725194
(1Z)-N,N-dimethyl-1-pyrrol-2-ylidenemethanamine
CID 129406208

Frequently Asked Questions

What is the IUPAC name of pyrrolizin-4-ium chloride?
The IUPAC name of pyrrolizin-4-ium chloride (CID 142725200) is pyrrolizin-4-ium chloride.
What is the SMILES notation for pyrrolizin-4-ium chloride?
The canonical SMILES for pyrrolizin-4-ium chloride is C1=CC2=CC=C[N+]2=C1.[Cl-].
What is the InChIKey of pyrrolizin-4-ium chloride?
The InChIKey is BBLRAIIZSYPNGL-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6N.ClH/c1-3-7-4-2-6-8(7)5-1;/h1-6H;1H/q+1;/p-1.
What are the key properties of pyrrolizin-4-ium chloride?
pyrrolizin-4-ium chloride has a molecular weight of 139.58 g/mol, XLogP of -1.95, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolizin-4-ium chloride is sourced from PubChem (CID 142725200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).